2-(1,2,4-triazol-4-ylmethyl)butanoic acid

C7H11N3O2 — CID 65224068

IUPAC2-(1,2,4-triazol-4-ylmethyl)butanoic acid
SMILESCCC(Cn1cnnc1)C(=O)O
InChIInChI=1S/C7H11N3O2/c1-2-6(7(11)12)3-10-4-8-9-5-10/h4-6H,2-3H2,1H3,(H,11,12)
InChIKeyJWBBFEGKPLVMFN-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.39
Rot. Bonds4

About 2-(1,2,4-triazol-4-ylmethyl)butanoic acid

2-(1,2,4-triazol-4-ylmethyl)butanoic acid (PubChem CID 65224068) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 2-(1,2,4-triazol-4-ylmethyl)butanoic acid.

Molecular Properties

Compound Name2-(1,2,4-triazol-4-ylmethyl)butanoic acid
PubChem CID65224068
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name2-(1,2,4-triazol-4-ylmethyl)butanoic acid
SMILESCCC(Cn1cnnc1)C(=O)O
InChIInChI=1S/C7H11N3O2/c1-2-6(7(11)12)3-10-4-8-9-5-10/h4-6H,2-3H2,1H3,(H,11,12)
InChIKeyJWBBFEGKPLVMFN-UHFFFAOYSA-N
XLogP0.39
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1,2,4-triazol-4-ylmethyl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,2,4-triazol-4-ylmethyl)heptan-4-one
CID 142233781
2-[(3,4-dimethylpyrrol-1-yl)methyl]butanoic acid
CID 19761781
ethane;2-ethylbutanoic acid
CID 142229949
CID 123134376
CID 123134376
CID 87086045
CID 87086045
2-[(2,5-dimethylpyrrol-1-yl)methyl]butanoic acid
CID 19761791
2-[(3-ethylazetidin-1-yl)methyl]butanoic acid
CID 79694603
magnesium;bis(2-ethylbutanoic acid);hydride
CID 174895693
2-[(1,1-dioxo-1,4-thiazin-4-yl)methyl]butanoic acid
CID 22910232
2-[(2,6-dimethyl-4-oxo-1-pyridinyl)methyl]butanoic acid
CID 79885968
(2R)-2-(hydroxymethyl)butanoic acid
CID 11586303
2-ethyl-4-oxohexanoic acid
CID 71436970

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-triazol-4-ylmethyl)butanoic acid?
The IUPAC name of 2-(1,2,4-triazol-4-ylmethyl)butanoic acid (CID 65224068) is 2-(1,2,4-triazol-4-ylmethyl)butanoic acid.
What is the SMILES notation for 2-(1,2,4-triazol-4-ylmethyl)butanoic acid?
The canonical SMILES for 2-(1,2,4-triazol-4-ylmethyl)butanoic acid is CCC(Cn1cnnc1)C(=O)O.
What is the InChIKey of 2-(1,2,4-triazol-4-ylmethyl)butanoic acid?
The InChIKey is JWBBFEGKPLVMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-2-6(7(11)12)3-10-4-8-9-5-10/h4-6H,2-3H2,1H3,(H,11,12).
What are the key properties of 2-(1,2,4-triazol-4-ylmethyl)butanoic acid?
2-(1,2,4-triazol-4-ylmethyl)butanoic acid has a molecular weight of 169.18 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-triazol-4-ylmethyl)butanoic acid is sourced from PubChem (CID 65224068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).